2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate

C29H59NO3 — CID 171074049

IUPAC2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCC)CC(O)CC
InChIInChI=1S/C29H59NO3/c1-5-9-11-13-14-17-21-27(20-16-12-10-6-2)26-33-29(32)22-18-15-19-24-30(23-7-3)25-28(31)8-4/h27-28,31H,5-26H2,1-4H3
InChIKeyWQSZVAOTSOXZRW-UHFFFAOYSA-N
MW469.80 g/mol
LogP7.91
Rot. Bonds25

About 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate

2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate (PubChem CID 171074049) has the molecular formula C29H59NO3 and a molecular weight of 469.80 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
PubChem CID171074049
Molecular FormulaC29H59NO3
Molecular Weight469.80 g/mol
Exact Mass469.45
IUPAC Name2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCC)CC(O)CC
InChIInChI=1S/C29H59NO3/c1-5-9-11-13-14-17-21-27(20-16-12-10-6-2)26-33-29(32)22-18-15-19-24-30(23-7-3)25-28(31)8-4/h27-28,31H,5-26H2,1-4H3
InChIKeyWQSZVAOTSOXZRW-UHFFFAOYSA-N
XLogP7.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.80
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate (CID 171074049) is 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCC)CC(O)CC.
What is the InChIKey of 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate?
The InChIKey is WQSZVAOTSOXZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO3/c1-5-9-11-13-14-17-21-27(20-16-12-10-6-2)26-33-29(32)22-18-15-19-24-30(23-7-3)25-28(31)8-4/h27-28,31H,5-26H2,1-4H3.
What are the key properties of 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate?
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate has a molecular weight of 469.80 g/mol, XLogP of 7.91, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate is sourced from PubChem (CID 171074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).